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CHEMBRIDGE-ZINC00312123

 MMsINC code: MMs00606671
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1ccc(C)c1C1NC(=O)NC(C)=C1C(OCc1ccccc1)=O
InChI:   InChI=1/C18H18N2O3S/c1-11-8-9-24-16(11)15-14(12(2)19-18(22)20-15)17(21)23-10-13-6-4-3-5-7-13/h3-9,15H,10H2,1-2H3,(H2,19,20,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=29.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -4.2526  SlogP: 3.78972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175719  Sterimol/B1: 2.54901  Sterimol/B2: 3.1196  Sterimol/B3: 5.97515
  Sterimol/B4: 8.36999  Sterimol/L: 14.3778 
 
 Surface and Volume Properties
  Accessible surface: 553.43  Positive charged surface: 296.023  Negative charged surface: 257.406  Volume: 318.875
  Hydrophobic surface: 431.535  Hydrophilic surface: 121.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.